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Fluorine in PDB 8x8x: Crystal Structure of ROCK2 with Gns-2591 Inhibitor

Enzymatic activity of Crystal Structure of ROCK2 with Gns-2591 Inhibitor

All present enzymatic activity of Crystal Structure of ROCK2 with Gns-2591 Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of ROCK2 with Gns-2591 Inhibitor, PDB code: 8x8x was solved by T.H.Park, S.M.Bong, S.J.Lee, B.I.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.13 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.722, 136.996, 149.985, 90, 90, 90
R / Rfree (%) 20.1 / 25.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor (pdb code 8x8x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor, PDB code: 8x8x:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8x8x

Go back to Fluorine Binding Sites List in 8x8x
Fluorine binding site 1 out of 6 in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of ROCK2 with Gns-2591 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:34.2
occ:1.00
 FBB A:YDW501 0.0 34.2 1.0
CBA A:YDW501 1.4 33.9 1.0
FBD A:YDW501 2.2 34.6 1.0
FBC A:YDW501 2.3 32.5 1.0
CAE A:YDW501 2.4 29.7 1.0
CAD A:YDW501 3.2 27.7 1.0
CAG A:YDW501 3.2 29.7 1.0
CE2 A:PHE384 3.3 32.0 1.0
NAA A:YDW501 3.3 27.4 1.0
CD1 A:LEU221 3.4 28.5 1.0
CZ A:PHE384 3.5 32.5 1.0
CAF A:YDW501 3.6 31.6 1.0
CD2 A:LEU221 3.6 27.7 1.0
CG A:LEU221 4.1 32.3 1.0
CAC A:YDW501 4.3 29.7 1.0
NAB A:YDW501 4.3 26.9 1.0
CAH A:YDW501 4.4 30.4 1.0
O A:MET172 4.5 30.8 1.0
CB A:MET172 4.6 27.1 1.0
CD2 A:PHE384 4.6 28.3 1.0
O A:HOH642 4.8 40.7 1.0
CB A:LEU221 4.8 26.3 1.0
CE1 A:PHE384 4.8 29.5 1.0
CAL A:YDW501 4.8 33.5 1.0
CAK A:YDW501 4.9 33.1 1.0

Fluorine binding site 2 out of 6 in 8x8x

Go back to Fluorine Binding Sites List in 8x8x
Fluorine binding site 2 out of 6 in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of ROCK2 with Gns-2591 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:32.5
occ:1.00
 FBC A:YDW501 0.0 32.5 1.0
CBA A:YDW501 1.4 33.9 1.0
FBD A:YDW501 2.2 34.6 1.0
CAE A:YDW501 2.3 29.7 1.0
FBB A:YDW501 2.3 34.2 1.0
NAA A:YDW501 2.6 27.4 1.0
CZ A:PHE384 3.2 32.5 1.0
CD1 A:TYR171 3.4 27.9 1.0
CE1 A:TYR171 3.5 25.6 1.0
CAD A:YDW501 3.7 27.7 1.0
CD1 A:ILE98 3.7 32.5 1.0
O A:MET172 3.7 30.8 1.0
CE2 A:PHE384 3.7 32.0 1.0
N A:MET172 3.7 28.9 1.0
NAB A:YDW501 3.9 26.9 1.0
CE1 A:PHE384 4.1 29.5 1.0
C A:MET172 4.2 26.2 1.0
CA A:MET172 4.3 28.4 1.0
CB A:MET172 4.3 27.1 1.0
CB A:ALA119 4.4 25.8 1.0
CAC A:YDW501 4.4 29.7 1.0
CG1 A:ILE98 4.5 37.0 1.0
CAF A:YDW501 4.7 31.6 1.0
CAG A:YDW501 4.7 29.7 1.0
CG A:TYR171 4.7 28.7 1.0
C A:TYR171 4.8 30.5 1.0
CZ A:TYR171 4.8 30.3 1.0
CD2 A:PHE384 4.8 28.3 1.0
CA A:TYR171 4.8 29.4 1.0
CD1 A:LEU221 5.0 28.5 1.0

Fluorine binding site 3 out of 6 in 8x8x

Go back to Fluorine Binding Sites List in 8x8x
Fluorine binding site 3 out of 6 in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of ROCK2 with Gns-2591 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:34.6
occ:1.00
 FBD A:YDW501 0.0 34.6 1.0
CBA A:YDW501 1.3 33.9 1.0
FBC A:YDW501 2.2 32.5 1.0
FBB A:YDW501 2.2 34.2 1.0
CAE A:YDW501 2.4 29.7 1.0
CAG A:YDW501 3.0 29.7 1.0
CAD A:YDW501 3.1 27.7 1.0
CAF A:YDW501 3.4 31.6 1.0
NAA A:YDW501 3.4 27.4 1.0
CD1 A:ILE98 3.4 32.5 1.0
CG1 A:VAL106 3.6 29.7 1.0
CG1 A:ILE98 3.6 37.0 1.0
CE2 A:PHE384 4.0 32.0 1.0
CAH A:YDW501 4.2 30.4 1.0
CZ A:PHE384 4.3 32.5 1.0
CAC A:YDW501 4.3 29.7 1.0
CB A:VAL106 4.4 35.5 1.0
NAB A:YDW501 4.4 26.9 1.0
CB A:ALA119 4.4 25.8 1.0
CAL A:YDW501 4.6 33.5 1.0
CB A:ILE98 4.7 34.8 1.0
CAK A:YDW501 4.7 33.1 1.0
CD2 A:PHE384 4.9 28.3 1.0
O A:ILE98 4.9 44.6 1.0

Fluorine binding site 4 out of 6 in 8x8x

Go back to Fluorine Binding Sites List in 8x8x
Fluorine binding site 4 out of 6 in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of ROCK2 with Gns-2591 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:30.4
occ:1.00
 FBB B:YDW501 0.0 30.4 1.0
CBA B:YDW501 1.4 35.5 1.0
FBD B:YDW501 2.2 35.0 1.0
FBC B:YDW501 2.3 38.0 1.0
CAE B:YDW501 2.4 32.3 1.0
CAG B:YDW501 2.9 29.1 1.0
CAD B:YDW501 3.1 27.9 1.0
CD1 B:ILE98 3.3 33.8 1.0
CAF B:YDW501 3.4 31.1 1.0
NAA B:YDW501 3.4 34.0 1.0
CG1 B:VAL106 3.6 28.1 1.0
CG1 B:ILE98 3.9 36.0 1.0
CAH B:YDW501 4.1 30.5 1.0
CE1 B:PHE384 4.2 33.9 1.0
CAC B:YDW501 4.3 28.9 1.0
CZ B:PHE384 4.4 37.3 1.0
NAB B:YDW501 4.4 31.8 1.0
CB B:ALA119 4.5 29.9 1.0
CAL B:YDW501 4.5 30.1 1.0
CB B:VAL106 4.6 34.1 1.0
CAK B:YDW501 4.7 28.1 1.0
O B:HOH628 4.8 35.9 1.0
CD1 B:PHE384 4.9 34.7 1.0
CB B:ILE98 4.9 36.6 1.0

Fluorine binding site 5 out of 6 in 8x8x

Go back to Fluorine Binding Sites List in 8x8x
Fluorine binding site 5 out of 6 in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of ROCK2 with Gns-2591 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:38.0
occ:1.00
 FBC B:YDW501 0.0 38.0 1.0
CBA B:YDW501 1.4 35.5 1.0
FBB B:YDW501 2.3 30.4 1.0
FBD B:YDW501 2.3 35.0 1.0
CAE B:YDW501 2.3 32.3 1.0
CAD B:YDW501 3.2 27.9 1.0
CD1 B:LEU221 3.3 29.6 1.0
NAA B:YDW501 3.3 34.0 1.0
CAG B:YDW501 3.3 29.1 1.0
CE1 B:PHE384 3.5 33.9 1.0
CAF B:YDW501 3.6 31.1 1.0
CZ B:PHE384 3.6 37.3 1.0
CD2 B:LEU221 3.9 29.9 1.0
CG B:LEU221 4.1 31.5 1.0
O B:MET172 4.3 38.9 1.0
CAC B:YDW501 4.3 28.9 1.0
NAB B:YDW501 4.3 31.8 1.0
CAH B:YDW501 4.5 30.5 1.0
CB B:MET172 4.6 31.6 1.0
CD1 B:PHE384 4.7 34.7 1.0
CB B:LEU221 4.8 28.0 1.0
CE2 B:PHE384 4.9 35.4 1.0
CAK B:YDW501 4.9 28.1 1.0
CAL B:YDW501 5.0 30.1 1.0
O B:HOH628 5.0 35.9 1.0

Fluorine binding site 6 out of 6 in 8x8x

Go back to Fluorine Binding Sites List in 8x8x
Fluorine binding site 6 out of 6 in the Crystal Structure of ROCK2 with Gns-2591 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of ROCK2 with Gns-2591 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:35.0
occ:1.00
 FBD B:YDW501 0.0 35.0 1.0
CBA B:YDW501 1.4 35.5 1.0
FBB B:YDW501 2.2 30.4 1.0
FBC B:YDW501 2.3 38.0 1.0
CAE B:YDW501 2.4 32.3 1.0
NAA B:YDW501 2.7 34.0 1.0
CZ B:PHE384 3.2 37.3 1.0
CD1 B:TYR171 3.3 30.7 1.0
CE1 B:TYR171 3.3 33.6 1.0
CD1 B:ILE98 3.6 33.8 1.0
O B:MET172 3.6 38.9 1.0
CE1 B:PHE384 3.7 33.9 1.0
CAD B:YDW501 3.8 27.9 1.0
N B:MET172 3.9 29.2 1.0
CE2 B:PHE384 3.9 35.4 1.0
NAB B:YDW501 4.0 31.8 1.0
C B:MET172 4.2 38.4 1.0
CA B:MET172 4.4 33.5 1.0
CAC B:YDW501 4.5 28.9 1.0
CB B:ALA119 4.5 29.9 1.0
CB B:MET172 4.6 31.6 1.0
CG B:TYR171 4.6 33.7 1.0
CZ B:TYR171 4.6 36.6 1.0
CAG B:YDW501 4.7 29.1 1.0
CAF B:YDW501 4.7 31.1 1.0
CG1 B:ILE98 4.7 36.0 1.0
CD1 B:PHE384 4.8 34.7 1.0
C B:TYR171 4.9 28.3 1.0
CA B:TYR171 4.9 30.9 1.0
CD2 B:PHE384 4.9 36.1 1.0
CD1 B:LEU221 4.9 29.6 1.0

Reference:

T.H.Park, B.I.Lee. Crystal Structure of ROCK2 with Gns-2591 Inhibitor To Be Published.
Page generated: Tue Dec 10 19:56:47 2024

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